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MM: Metall- und Materialphysik

MM 41: Nanostructured Materials IV

MM 41.1: Vortrag

Freitag, 31. März 2006, 12:30–12:45, IFW D

Electronic structure and properties of single-walled carbon nanotubes interacting with DNA bases — •Yong Kong and Huajian Gao — Max-Planck Institute for Metals Research, Heisenbergstr. 3, 70569 Stuttgart, Germany

Functionalization of carbon nanotubes (CNTs) has been extensively studied due to its potential in facilitating miniature electronic and optic devices for broad applications. Recently, Zheng et al. (Nature materials 2 (2003) 338; Science 302 (2003) 1545.) reported DNA-assisted dispersion and separation of CNTs. They found that bundled single-walled CNTs were effectively dispersed in water by their sonication in the presence of ssDNA and suggested ssDNA could bind to CNTs through π-stacking, resulting in helical wrap-ping to the surface. Very recently, CNT-based bio-nano-complex has been used to electrically detect protein and DNA (e.g. J. Am. Chem. Soc. 126 (2004) 3010.).

In order to advance the understanding of CNT-based bio-nano-system and further to predict/optimize the properties and performance of bio-CNT-complex based miniature devices, we conduct DFT-based ab initio calculations to investigate the interaction of DNA bases (A, T, C and G) with perfect and defective single-walled CNTs. DNA base-specific effects on electronic structure and electrical transport properties of single-walled CNTs with vacancy and stone-wales defects and with different chiralities are discussed on the basis of electronic structure and transport calculations. Our results suggests that the CNT-DNA base complex could be further exploited for applications such as DNA modulated molecular elec-tronics, molecular sensors and electronic DNA sequencing.